Pressure-Induced Synthesis and Properties of an H2S-H2Se-H-2 Molecular Alloy

Miriam Pena-Alvarez, Huixin Hu, Miriam Marques, Peter I. C. Cooke, Mary-Ellen Donnelly, Jack Binns, Federico A. Gorelli, Eugene Gregoryanz, Philip Dalladay-Simpson*, Graeme J. Ackland, Ross T. Howie

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The chalcogens are known to react with one another to form interchalcogens, which exhibit a diverse range of bonding and conductive behavior due to the difference in electronegativity between the group members. Through a series of high-pressure diamond anvil experiments combined with density functional theory calculations, we report the synthesis of an S–Se hydride. At pressures above 4 GPa we observe the formation of a single solid composed of both H2Se and H2S molecular units. Further compression in a hydrogen medium leads to the formation of an alloyed compound (H2SxSe1–x)2H2, after which there is a sequence of pressure-induced phase transitions associated with the arrested rotation of molecules. At pressures above 50 GPa, there is a symmetrization of hydrogen bonds concomitantly with a closing band gap and increased reflectivity of the compound, indicative of a transition to a metallic state.
Original languageEnglish
Pages (from-to)5738-5743
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume12
Issue number24
Early online date16 Jun 2021
DOIs
Publication statusPublished - 24 Jun 2021

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